dodine_CONF23_octanol

Title:	dodine_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401834
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF23_octanol
N	-0.394443	1.882451	0.331188
N	0.108832	4.166319	0.668279
N	1.134662	2.523804	1.922624
C	-1.652027	-2.251405	0.806282
C	-0.546130	-3.303107	0.876425
C	-2.289632	-2.112780	-0.572011
C	0.666164	-3.027933	-0.011807
C	-3.393282	-1.057102	-0.642168
C	1.383247	-1.719162	0.294743
C	-2.940752	0.365855	-0.317429
C	2.591396	-1.477624	-0.600535
C	-1.931772	0.946209	-1.303199
C	3.289409	-0.152605	-0.323432
C	-1.252548	2.206067	-0.784192
C	4.475845	0.096757	-1.241761
C	0.231934	2.825716	0.925371
H	-1.254070	-1.287764	1.134953
H	-2.430784	-2.511575	1.531086
H	-0.963209	-4.281009	0.614104
H	-0.209215	-3.389841	1.914713
H	-2.709846	-3.080626	-0.865884
H	-1.522559	-1.888297	-1.318368
H	0.367752	-3.037686	-1.064921
H	1.374091	-3.855742	0.100245
H	-3.837600	-1.074821	-1.643005
H	-4.196507	-1.338325	0.046945
H	0.695410	-0.874928	0.187843
H	1.700285	-1.716614	1.344185
H	-3.819183	1.018893	-0.290021
H	-2.518983	0.397082	0.690161
H	2.272239	-1.503099	-1.648774
H	3.307578	-2.298684	-0.483083
H	-2.433249	1.168605	-2.250146
H	-1.151894	0.214908	-1.534233
H	3.622594	-0.127757	0.718974
H	2.566867	0.662318	-0.428462
H	-0.689270	2.663194	-1.611558
H	-2.029583	2.938112	-0.514569
H	5.232808	-0.683218	-1.135427
H	4.169954	0.113769	-2.290051
H	4.957739	1.051922	-1.027026
H	0.876459	4.757927	0.944748
H	-0.286523	4.425758	-0.220721
H	1.224043	3.205928	2.660555
H	1.033955	1.586002	2.277332

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.444003
N1	C16	1.278730
N2	C16	1.370572
N2	H42	1.007813
N2	H43	1.006943
N3	C16	1.378616
N3	H44	1.008873
N3	H45	1.007687
C4	H17	1.093160
C4	H18	1.095213
C4	C5	1.527745
C4	C6	1.524942
C5	H20	1.095024
C5	H19	1.095016
C5	C7	1.527853
C6	H21	1.095293
C6	H22	1.093546
C6	C8	1.528863
C7	H24	1.094981
C7	C9	1.523503
C7	H23	1.094620
C8	H26	1.095050
C8	H25	1.095174
C8	C10	1.528086
C9	H28	1.096288
C9	H27	1.094202
C9	C11	1.522986
C10	H29	1.094920
C10	H30	1.092750
C10	C12	1.525318
C11	C13	1.523051
C11	H32	1.095834
C11	H31	1.096045
C12	H34	1.093795
C12	C14	1.522483
C12	H33	1.094371
C13	H35	1.094641
C13	H36	1.094165
C13	C15	1.520901
C14	H37	1.100355
C14	H38	1.101077
C15	H40	1.092140
C15	H41	1.091180
C15	H39	1.092090

Solvation input


CPCM Dielectric	-0.02170067Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22942970	Eh
Nuclear Repulsion	1184.73709635	Eh
Electronic Energy	-1861.96652605	Eh
One Electron Energy	-3268.69003272	Eh
Two Electron Energy	1406.72350667	Eh
Potential Energy	-1351.01782383	Eh
Kinetic Energy	673.78839413	Eh
Virial Ratio	2.00510700
Dispersion correction	-0.019703735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28627	-2.90367	0.38261
y	-9.02347	10.62519	1.60171
z	-4.12411	4.50758	0.38348
μ [Debye]			4.29776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2294297	Eh
Final Single Point Energy	-677.24913343
CPCM Dielectric	-0.02170067	Eh
Nuclear Repulsion	1184.73709635	Eh
Dispersion correction	-0.019703735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License